Records |
Author |
Nematollahi, P.; Neyts, E.C. |
Title |
Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
126 |
Issue |
34 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14460-14469 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000859545200001 |
Publication Date |
2022-08-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:191469 |
Serial |
7268 |
Permanent link to this record |
|
|
|
Author |
Bekaert, J.; Bignardi, L.; Aperis, A.; van Abswoude, P.; Mattevi, C.; Gorovikov, S.; Petaccia, L.; Goldoni, A.; Partoens, B.; Oppeneer, P.M.; Peeters, F.M.; Milošević, M.V.; Rudolf, P.; Cepek, C. |
Title |
Free surfaces recast superconductivity in few-monolayer MgB2 : combined first-principles and ARPES demonstration |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
7 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14458 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like sigma-and pi-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as similar to 30 K for merely six monolayers thick MgB2. These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.')); |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000414231000059 |
Publication Date |
2017-10-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
27 |
Open Access |
|
Notes |
; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Foundation for Fundamental Research on Matter (FOM)-part of the Netherlands Organisation for Scientific Research, the Swedish Research Council (VR) and the Rontgen-Angstrom Cluster. P.v.A. acknowledges an Ubbo Emmius fellowship for his PhD studies. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation Flanders (FWO) and the Flemish Government – department EWI. Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). We thank D. Lonza for technical assistance in the experimental part. ; |
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ lucian @ c:irua:147426 |
Serial |
4875 |
Permanent link to this record |
|
|
|
Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014457-14458 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000554409500002 |
Publication Date |
2020-07-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
Permanent link to this record |
|
|
|
Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
18 |
Issue |
18 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14434-14441 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000378102700036 |
Publication Date |
2016-05-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
24 |
Open Access |
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
Permanent link to this record |
|
|
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014432 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000609012000002 |
Publication Date |
2021-01-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
Permanent link to this record |
|
|
|
Author |
Menezes, R.M.; Neto, J.F.S.; de Souza Silva, C.C.; Milošević, M.V. |
Title |
Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
100 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014431 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000477883500004 |
Publication Date |
2019-07-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation – Flanders (FWO-Vlaanderen) and Brazilian Agencies Fundacao de Amparo a Ciencia e Tecnologia do Estado de Pernambuco (FACEPE, under Grant No. APQ-0198-1.05/14), Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), and Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:161890 |
Serial |
5421 |
Permanent link to this record |
|
|
|
Author |
Tsirlin, A.A.; Nath, R.; Abakumov, A.M.; Furukawa, Y.; Johnston, D.C.; Hemmida, M.; Krug von Nidda, H.-A.; Loidl, A.; Geibel, C.; Rosner, H. |
Title |
Phase separation and frustrated square lattice magnetism of Na1.5VOPO4F0.5 |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
84 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014429-014429,16 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Crystal structure, electronic structure, and magnetic behavior of the spin-1/2 quantum magnet Na1.5VOPO4F0.5 are reported. The disorder of Na atoms leads to a sequence of structural phase transitions revealed by synchrotron x-ray powder diffraction and electron diffraction. The high-temperature second-order α↔β transition at 500 K is of the order-disorder type, whereas the low-temperature β↔γ+γ′ transition around 250 K is of the first order and leads to a phase separation toward the polymorphs with long-range (γ) and short-range (γ′) order of Na. Despite the complex structural changes, the magnetic behavior of Na1.5VOPO4F0.5 probed by magnetic susceptibility, heat capacity, and electron spin resonance measurements is well described by the regular frustrated square lattice model of the high-temperature α-polymorph. The averaged nearest-neighbor and next-nearest-neighbor couplings are J̅ 1≃−3.7 K and J̅ 2≃6.6 K, respectively. Nuclear magnetic resonance further reveals the long-range ordering at TN=2.6 K in low magnetic fields. Although the experimental data are consistent with the simplified square-lattice description, band structure calculations suggest that the ordering of Na atoms introduces a large number of inequivalent exchange couplings that split the square lattice into plaquettes. Additionally, the direct connection between the vanadium polyhedra induces an unusually strong interlayer coupling having effect on the transition entropy and the transition anomaly in the specific heat. Peculiar features of the low-temperature crystal structure and the relation to isostructural materials suggest Na1.5VOPO4F0.5 as a parent compound for the experimental study of tetramerized square lattices as well as frustrated square lattices with different values of spin. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000293247400008 |
Publication Date |
2011-07-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
47 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
Call Number |
UA @ lucian @ c:irua:91770 |
Serial |
2588 |
Permanent link to this record |
|
|
|
Author |
Herkelrath, S.J.C.; Saratovsky, I.; Hadermann, J.; Clarke, S.J. |
Title |
Fragmentation of an infinite ZnO2 square plane into discrete [ZnO2]2- linear units in the oxyselenide Ba2ZnO2Ag2Se2 |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
130 |
Issue |
44 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14426-14427 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Analysis of single crystal X-ray diffraction, neutron powder diffraction, electron diffraction and Zn−K-edge EXAFS data show that Ba2ZnO2Ag2Se2 contains unusual isolated [ZnO2]2− moieties resulting from fragmentation of a ZnO2 infinite plane placed under tension. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000260533400037 |
Publication Date |
2008-10-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.858 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 13.858; 2008 IF: 8.091 |
Call Number |
UA @ lucian @ c:irua:72947 |
Serial |
1273 |
Permanent link to this record |
|
|
|
Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
26 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14409-14415 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000672734100027 |
Publication Date |
2021-06-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
Permanent link to this record |
|
|
|
Author |
Callini, E.; Aguey-Zinsou, K.F.; Ahuja, R.; Ares, J.R.; Bals, S.; Biliškov, N.; Chakraborty, S.; Charalambopoulou, G.; Chaudhary, A.L.; Cuevas, F.; Dam, B.; de Jongh, P.; Dornheim, M.; Filinchuk, Y.; Grbović Novaković, J.; Hirscher, M.; Jensen, T.R.; Jensen, P.B.; Novaković, N.; Lai, Q.; Leardini, F.; Gattia, D.M.; Pasquini, L.; Steriotis, T.; Turner, S.; Vegge, T.; Züttel, A.; Montone, A. |
Title |
Nanostructured materials for solid-state hydrogen storage : a review of the achievement of COST Action MP1103 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
International journal of hydrogen energy
T2 – E-MRS Fall Meeting / Symposium C on Hydrogen Storage in Solids -, Materials, Systems and Aplication Trends, SEP 15-18, 2015, Warsaw, POLAND |
Abbreviated Journal |
Int J Hydrogen Energ |
Volume |
41 |
Issue |
41 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14404-14428 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In the framework of the European Cooperation in Science and Technology (COST) Action MP1103 Nanostructured Materials for Solid-State Hydrogen Storage were synthesized, characterized and modeled. This Action dealt with the state of the art of energy storage and set up a competitive and coordinated network capable to define new and unexplored ways for Solid State Hydrogen Storage by innovative and interdisciplinary research within the European Research Area. An important number of new compounds have been synthesized: metal hydrides, complex hydrides, metal halide ammines and amidoboranes. Tuning the structure from bulk to thin film, nanoparticles and nanoconfined composites improved the hydrogen sorption properties and opened the perspective to new technological applications. Direct imaging of the hydrogenation reactions and in situ measurements under operando conditions have been carried out in these studies. Computational screening methods allowed the prediction of suitable compounds for hydrogen storage and the modeling of the hydrogen sorption reactions on mono-, bi-, and three-dimensional systems. This manuscript presents a review of the main achievements of this Action. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Pergamon-elsevier science ltd |
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000381950800051 |
Publication Date |
2016-05-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0360-3199 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.582 |
Times cited |
89 |
Open Access |
Not_Open_Access |
Notes |
All the authors greatly thank the COST Action MP1103 for financial support. |
Approved |
Most recent IF: 3.582 |
Call Number |
UA @ lucian @ c:irua:135723 |
Serial |
4307 |
Permanent link to this record |
|
|
|
Author |
Kato, H.; Peeters, F.M. |
Title |
Remote Wigner polaron in a magnetic field |
Type |
A1 Journal article |
Year |
1999 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
59 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14342-14348 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000080780700027 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 1999 IF: NA |
Call Number |
UA @ lucian @ c:irua:24155 |
Serial |
2871 |
Permanent link to this record |
|
|
|
Author |
Gee, P.J.; Peeters, F.M.; Singleton, J.; Uji, S.; Aoki, H.; Foxon, C.T.B.; Harris, J.J. |
Title |
Composite fermions in tilded magnetic fields and the effect of the confining potential width on the composite fermion effective mass |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
54 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
R14313-R14316 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
A1996VX71700024 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121; 0163-1829 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.736 |
Times cited |
15 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:15787 |
Serial |
440 |
Permanent link to this record |
|
|
|
Author |
Sadeghi, A.; Neek-Amal, M.; Berdiyorov, G.R.; Peeters, F.M. |
Title |
Diffusion of fluorine on and between graphene layers |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014304 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000349125800002 |
Publication Date |
2015-01-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:132561 |
Serial |
4161 |
Permanent link to this record |
|
|
|
Author |
Bladt, E.; van Dijk-Moes, R.J.A.; Peters, J.; Montanarella, F.; de Mello Donega, C.; Vanmaekelbergh, D.; Bals, S. |
Title |
Atomic Structure of Wurtzite CdSe (Core)/CdS (Giant Shell) Nanobullets Related to Epitaxy and Growth |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
138 |
Issue |
138 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14288-14293 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Hetero-nanocrystals consisting of a CdSe core and a giant CdS shell have shown remarkable optical properties which are promising for applications in opto-electrical devices. Since these properties sensitively depend on the size and shape, a morphological characterization is of high interest. Here, we present a High Angle Annular Dark Field Scanning Transmission Electron Microscopy (HAADF-STEM) study of CdSe (core) / CdS (giant shell) hetero-nanocrystals. Electron tomography reveals that the nanocrystals have a bullet shape, either ending in a tip or a small dip, and that the CdSe core is positioned closer to the tip (or dip) than to the hexagonal base. Based on a high resolution HAADF-STEM study, we were able to determine all the surface facets. We present a heuristic model for the different growth stages of the CdS crystal around the CdSe core. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000387095000026 |
Publication Date |
2016-11-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.858 |
Times cited |
28 |
Open Access |
OpenAccess |
Notes |
S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). D.V. wishes to acknowledge the Dutch Foundation for Fundamental Research on Matter (FOM) in the programme ‘Designing Dirac Carriers in Semiconductor Superstructures’. E.B. gratefully acknowledges financial support by the Flemish Fund for Scientific Research (FWO Vlaanderen).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 13.858 |
Call Number |
EMAT @ emat @ c:irua:138251 |
Serial |
4325 |
Permanent link to this record |
|
|
|
Author |
Liang, D.; Follens, L.R.A.; Aerts, A.; Martens, J.A.; Van Tendeloo, G.; Kirschhock, C.E.A. |
Title |
TEM observation of aggregation steps in room-temperature silicalite-1 zeolite formation |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of physical chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
111 |
Issue |
39 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14283-14285 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000249838300002 |
Publication Date |
2007-09-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
41 |
Open Access |
|
Notes |
ESA; IWT – Flanders; FWO |
Approved |
Most recent IF: 4.536; 2007 IF: NA |
Call Number |
UA @ lucian @ c:irua:66617 |
Serial |
3481 |
Permanent link to this record |
|
|
|
Author |
Hervieu, M.; Van Tendeloo, G.; Caignaert, V.; Maignan, A.; Raveau, B. |
Title |
Monoclinic microdomains and clustering in the colossal magnetoresistance manganites Pr0.7Ca0.25Sr0.05MnO3 and Pr0.75Sr0.25MnO3 |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
53 |
Issue |
21 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14274-14284 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
A1996UQ72600049 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121; 0163-1829 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.736 |
Times cited |
75 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:16863 |
Serial |
2190 |
Permanent link to this record |
|
|
|
Author |
Schryvers, D.; Cao, S.; Tirry, W.; Idrissi, H.; Van Aert, S. |
Title |
Advanced three-dimensional electron microscopy techniques in the quest for better structural and functional materials |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
Sci Technol Adv Mat |
Volume |
14 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014206-14213 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
After a short review of electron tomography techniques for materials science, this overview will cover some recent results on different shape memory and nanostructured metallic systems obtained by various three-dimensional (3D) electron imaging techniques. In binary NiTi, the 3D morphology and distribution of Ni4Ti3 precipitates are investigated by using FIB/SEM slice-and-view yielding 3D data stacks. Different quantification techniques will be presented including the principal ellipsoid for a given precipitate, shape classification following a Zingg scheme, particle distribution function, distance transform and water penetration. The latter is a novel approach to quantifying the expected matrix transformation in between the precipitates. The different samples investigated include a single crystal annealed with and without compression yielding layered and autocatalytic precipitation, respectively, and a polycrystal revealing different densities and sizes of the precipitates resulting in a multistage transformation process. Electron tomography was used to understand the interaction between focused ion beam-induced Frank loops and long dislocation structures in nanobeams of Al exhibiting special mechanical behaviour measured by on-chip deposition. Atomic resolution electron tomography is demonstrated on Ag nanoparticles in an Al matrix. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Sendai |
Editor |
|
Language |
|
Wos |
000316463800008 |
Publication Date |
2013-03-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1468-6996;1878-5514; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.798 |
Times cited |
6 |
Open Access |
|
Notes |
Fwo; Iap; Esteem |
Approved |
Most recent IF: 3.798; 2013 IF: 2.613 |
Call Number |
UA @ lucian @ c:irua:107343 |
Serial |
77 |
Permanent link to this record |
|
|
|
Author |
Rodewald, M.; Rodewald, K.; De Meulenaere, P.; Van Tendeloo, G. |
Title |
Real-space characterization of short-range order in Cu-Pd alloys |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
55 |
Issue |
21 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14173-14181 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Cu-Pd alloys containing 10, 20, 30, 40, and 50 at. % Pd and quenched from a temperature just above the ordering temperature T-c are investigated by electron diffraction and high-resolution electron microscopy (HREM). The results show diffuse electron diffraction intensities at {100} and {110} positions for the alloy with 10 at. % Pd, but with a characteristic twofold and fourfold splitting for the alloys with more than 10 at. % Pd. High-resolution images show the formation of microdomains best developed between 20 and 30 at. % Pd. A real-space characterization has been performed by applying videographic real-structure simulations revealing that the splitting of the diffuse maxima depends on the average distance between microdomains of Cu3Au type in antiphase with each other. By applying image processing routines on the HREM images, correlation vectors are identified which correspond to correlations between microdomains. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
A1997XE37100036 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 1997 IF: NA |
Call Number |
UA @ lucian @ c:irua:21439 |
Serial |
2828 |
Permanent link to this record |
|
|
|
Author |
Tarakanov, P.A.; Tarakanova, E.N.; Dorovatovskii, P.V.; Zubavichus, Y.V.; Khrustalev, V.N.; Trashin, S.A.; De Wael, K.; Neganova, M.E.; Mischenko, D.V.; Sessler, J.L.; Stuzhin, P.A.; Pushkarev, V.E.; Tomilova, L.G. |
Title |
Optical readout of controlled monomer-dimer self-assembly |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
|
Volume |
47 |
Issue |
40 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14169-14173 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
5,7-Substituted 1,4-diazepinoporphyrazine magnesium(II) complexes were synthesized via Mg(II)-alkoxide templated macrocyclization. A single crystal growth synchrotron diffraction analysis permitted what is to our knowledge the first structural characterization of a 1,4-diazepinoporphyrazine. It exists as a dimer in the solid state. In silico calculations supported by solution phase spectral studies involving a series of representative derivatives, provided insights into the factors governing dimerization of 1,4-diazepinoporphyrazines. The present 1,4-diazepinoporphyrazines serve as useful probes for understanding the determinants that guide dimermonomer equilibria and the self-assembly of phthalocyanine derivatives. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000447708900005 |
Publication Date |
2018-04-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
4 |
Open Access |
|
Notes |
; We thank Dr Alexander V. Chernyak for recording the NMR spectra. Synthetic and optical spectroscopic studies in this work were supported by the RSF (Grant 17-73-10413). NMR studies were supported by the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grant MD-2991.2017.3). SR-XRD studies were supported by the RUDN University Program “5-100”. We also acknowledge support of electrochemical, in vitro and in vivo studies by the State Assignment (Theme 45.5 Creation of compounds with given physicochemical properties) and the facilities provided by the Center of Collective Use of IPAC RAS (Chernogolovka, Russia). Single-crystal X-ray measurements have been performed at the unique scientific facility Kurchatov Synchrotron Radiation Source supported by the Ministry of Education and Science of the Russian Federation (project code RFMEFI61917X0007). ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:151294 |
Serial |
5755 |
Permanent link to this record |
|
|
|
Author |
Monico, L.; Cotte, M.; Vanmeert, F.; Amidani, L.; Janssens, K.; Nuyts, G.; Garrevoet, J.; Falkenberg, G.; Glatzel, P.; Romani, A.; Miliani, C. |
Title |
Damages induced by synchrotron radiation-based X-ray microanalysis in chrome yellow paints and related Cr-compounds : assessment, quantification, and mitigation strategies |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
92 |
Issue |
20 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14164-14173 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Synchrotron radiation (SR)-based X-ray methods are powerful analytical tools for several purposes. They are widely used to probe the degradation mechanisms of inorganic artists' pigments in paintings, including chrome yellows (PbCr1-xSxO4; 0 <= x <= 0.8), a class of compounds often found in Van Gogh masterpieces. However, the high intensity and brightness of SR beams raise important issues regarding the potential damage inflicted on the analyzed samples. A thorough knowledge of the SR X-ray sensitivity of each class of pigment in the painting matrix is therefore required to find analytical strategies that seek to minimize the damage for preserving the integrity of the analyzed samples and to avoid data misinterpretation. Here, we employ a combination of Cr K-edge X-ray absorption near-edge structure spectroscopy, Cr-K-beta X-ray emission spectroscopy, and X-ray diffraction to monitor and quantify the effects of SR X-rays on the stability of chrome yellows and related Cr compounds and to define mitigation strategies. We found that the SR X-ray beam exposure induces changes in the oxidation state and local coordination environment of Cr ions and leads to a loss of the compound's crystalline structure. The extent of X-ray damage depends on some intrinsic properties of the samples (chemical composition of the pigment and the presence/absence and nature of the binder). It can be minimized by optimizing the overall fluence/dose released to the samples and by working in vacuum and under cryogenic conditions. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000584418100072 |
Publication Date |
2020-09-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.4 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
Call Number |
UA @ admin @ c:irua:174363 |
Serial |
7754 |
Permanent link to this record |
|
|
|
Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
Title |
Diffusion-to-streaming transition in a two-dimensional electron system in a polar semiconductor |
Type |
A1 Journal article |
Year |
1991 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
43 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14134-14141 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
A1991FQ97400035 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121; 0163-1829 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.736 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:913 |
Serial |
701 |
Permanent link to this record |
|
|
|
Author |
Blumenau, A.T.; Jones, R.; Frauenheim, T.; Willems, B.; Lebedev, O.I.; Van Tendeloo, G.; Fisher, D.; Martineau, P.M. |
Title |
Dislocations in diamond : dissociation into partials and their glide motion |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
68 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014115-14119 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The dissociation of 60degrees and screw dislocations in diamond is modeled in an approach combining isotropic elasticity theory with ab initio-based tight-binding total-energy calculations. Both dislocations are found to dissociate with a substantial lowering of their line energies. For the 60degrees dislocation, however, an energy barrier to dissociation is found. We investigate the core structure of a screw dislocation distinguishing “shuffle,” “mixed,” and “glide” cores. The latter is found to be the most stable undissociated screw dislocation. Further, the glide motion of 90degrees and 30degrees partials is discussed in terms of a process involving the thermal formation and subsequent migration of kinks along the dislocation line. The calculated activation barriers to dislocation motion show that the 30degrees partial is less mobile than the 90degrees partial. Finally, high-resolution electron microscopy is performed on high-temperature, high-pressure annealed natural brown diamond, allowing the core regions of 60degrees dislocations to be imaged. The majority of dislocations are found to be dissociated. However, in some cases, undissociated 60degrees dislocations were also observed. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000184582900050 |
Publication Date |
2003-08-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
39 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
Call Number |
UA @ lucian @ c:irua:103800 |
Serial |
734 |
Permanent link to this record |
|
|
|
Author |
Wang, W.; Van Duppen, B.; Peeters, F.M. |
Title |
Intense-terahertz-laser-modulated magnetopolaron effect on shallow-donor states in the presence of magnetic field in the Voigt configuration |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
99 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014114 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The laser-modulated magnetopolaron effect on shallow donors in semiconductors is investigated in the presence of a magnetic field in the Voigt configuration. A nonperturbative approach is used to describe the electron-photon interaction by including the radiation field in an exact way via a laser-dressed interaction potential. Through a variational approach we evaluate the donor binding energy. We find that the interaction strength of the laser-dressed Coulomb potential in the z direction cannot only be enhanced but also weakened by the radiation field, while that in the x-y plane is only weakened. In this way, the binding energy of the states with odd z parity, like 2p(z) can be decreased or increased with respect to its static binding energy by the radiation field, while that of the other states can be only decreased. Furthermore, all binding energies become insensitive to the magnetic field if the radiation field is strong. The magnetopolaron effect on these energies is studied within second-order time-dependent perturbation theory. In the nonresonant region, a laser-modulated magnetopolaron correction, including the effect of single-photon processes, is observed. In the resonant region, a laser-modulated magnetopolaron effect, accompanied by the emission and absorption of a single photon, is found. Moreover, the 1s -> 2p(+) transition, accompanied by the emission of a single photon, is tuned by the radiation field into resonance with the longitudinal-optical phonon branch. This is electrically analogous to the magnetopolaron effect, and therefore we name it the dynamical magnetopolaron effect. Finally, by changing the frequency of the radiation field, these interesting effects can be tuned to be far away from the reststrahlen band and, therefore, can be detected experimentally. This in turn provides a direct measure of the electron-phonon interaction. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000457057500001 |
Publication Date |
2019-01-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
Notes |
; This work was supported by National Natural Science Foundation of China (Grants No. 11404214, No. 11455015, and No. 61504016) and the China Scholarship Council (CSC), and Science and Technology Research Foundation of Jiangxi Provincial Education Department (Grants No. GJJ161062 and No. GJJ180868). B.V.D. was supported by the Research Foundation – Flanders (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:157555 |
Serial |
5218 |
Permanent link to this record |
|
|
|
Author |
Ferreira, W.P.; Carvalho, J.C.N.; Oliveira, P.W.S.; Farias, G.A.; Peeters, F.M. |
Title |
Structural and dynamical properties of a quasi-one-dimensional classical binary system |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
77 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014112,1-11 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000252862200028 |
Publication Date |
2008-01-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
Call Number |
UA @ lucian @ c:irua:67816 |
Serial |
3194 |
Permanent link to this record |
|
|
|
Author |
Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. |
Title |
First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
105 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014107 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000747398100004 |
Publication Date |
2022-01-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:186388 |
Serial |
6994 |
Permanent link to this record |
|
|
|
Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000606969400002 |
Publication Date |
2021-01-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
Permanent link to this record |
|
|
|
Author |
Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M. |
Title |
Rippling, buckling, and melting of single- and multilayer MoS2 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014101 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000347921300001 |
Publication Date |
2015-01-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:123834 |
Serial |
2909 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
145 |
Issue |
145 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
014101 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000379584700003 |
Publication Date |
2016-07-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
Call Number |
c:irua:134290 |
Serial |
4099 |
Permanent link to this record |
|
|
|
Author |
Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S. |
Title |
Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
Volume |
11 |
Issue |
22 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
14087-14101 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000758012900020 |
Publication Date |
2021-11-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.614 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 10.614 |
Call Number |
UA @ admin @ c:irua:187276 |
Serial |
7534 |
Permanent link to this record |
|
|
|
Author |
Zi, L.; Reynaert, S.; Nijs, I.; De Boeck, H.; Verbruggen, E.; Beemster, G.T.S.; Asard, H.; Abdelgawad, H. |
Title |
Biochemical composition changes can be linked to the tolerance of four grassland species under more persistent precipitation regimes |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physiologia plantarum |
Abbreviated Journal |
|
Volume |
175 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
e14083-13 |
Keywords |
A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Plant and Ecosystems (PLECO) – Ecology in a time of change |
Abstract |
Climate models suggest that the persistence of summer precipitation regimes (PRs) is on the rise, characterized by both longer dry and longer wet durations. These PR changes may alter plant biochemical composition and thereby their economic and ecological characteristics. However, impacts of PR persistence have primarily been studied at the community level, largely ignoring the biochemistry of individual species. Here, we analyzed biochemical components of four grassland species with varying sensitivity to PR persistence (Holcus lanatus, Phleum pratense, Lychnis flos-cuculi, Plantago lanceolata) along a range of increasingly persistent PRs (longer consecutive dry and wet periods) in a mesocosm experiment. The more persistent PRs decreased nonstructural sugars, whereas they increased lignin in all species, possibly reducing plant quality. The most sensitive species Lychnis seemed less capable of altering its biochemical composition in response to altered PRs, which may partly explain its higher sensitivity. The more tolerant species may have a more robust and dynamic biochemical network, which buffers the effects of changes in individual biochemical components on biomass. We conclude that the biochemical composition changes are important determinants for plant performance under increasingly persistent precipitation regimes. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001108556200001 |
Publication Date |
2023-11-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0031-9317 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.4 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 3.33 |
Call Number |
UA @ admin @ c:irua:202003 |
Serial |
9190 |
Permanent link to this record |